[gmx-users] How to install a new Forcefield in Gromacs 4.5.3
Justin A. Lemkul
jalemkul at vt.edu
Thu Jan 20 15:23:20 CET 2011
Qin Qiao wrote:
> 2011/1/20 Justin A. Lemkul <jalemkul at vt.edu <mailto:jalemkul at vt.edu>>
> Qin Qiao wrote:
> Dear all,
> I would like to try a new forcefield in Gromacs 4.5.3. What
> should I do after I copied the ff to /share/gromacs/top
> directory? It seems the original FF.dat doesn't exist in 4.5.3..
> Could you give me some help?
> pdb2gmx detects forcefield directories by searching for names that
> end in .ff, then looking in that directory for a "forcefield.doc"
> file that contains a brief description of the force field.
> Thanks. But I cannot find the new forcefield when I used pdb2gmx.. the
> folder of ff is named 'PACE.ff'
It must also contain a forcefield.itp file to be recognized, and ultimately, to
work at all. I did a test of minimum requirements, and only after I added a
dummy forcefield.itp file to the test.ff subdirectory did pdb2gmx recognize the
new force field.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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